OBConformerData Class Reference
Used to hold data on conformers or geometry optimization steps. More...
#include <openbabel/generic.h>
Public Member Functions | |
| OBConformerData () | |
| OBConformerData (const OBConformerData &) | |
| virtual OBGenericData * | Clone (OBBase *) const |
| ~OBConformerData () | |
| OBConformerData & | operator= (const OBConformerData &) |
| void | SetDimension (std::vector< unsigned short > vd) |
| void | SetEnergies (std::vector< double > ve) |
| void | SetForces (std::vector< std::vector< vector3 > > vf) |
| void | SetVelocities (std::vector< std::vector< vector3 > > vv) |
| void | SetDisplacements (std::vector< std::vector< vector3 > > vd) |
| void | SetData (std::vector< std::string > vdat) |
| std::vector< unsigned short > | GetDimension () |
| std::vector< double > | GetEnergies () |
| std::vector< std::vector < vector3 > > | GetForces () |
| std::vector< std::vector < vector3 > > | GetVelocities () |
| std::vector< std::vector < vector3 > > | GetDisplacements () |
| std::vector< std::string > | GetData () |
| void | SetAttribute (const std::string &v) |
| void | SetOrigin (const DataOrigin s) |
| virtual const std::string & | GetAttribute () const |
| unsigned int | GetDataType () const |
| virtual const std::string & | GetValue () const |
| virtual DataOrigin | GetOrigin () const |
Protected Attributes | |
| std::vector< unsigned short > | _vDimension |
| std::vector< double > | _vEnergies |
| std::vector< std::vector < vector3 > > | _vForces |
| std::vector< std::vector < vector3 > > | _vVelocity |
| std::vector< std::vector < vector3 > > | _vDisplace |
| std::vector< std::string > | _vData |
| std::string | _attr |
| unsigned int | _type |
| DataOrigin | _source |
Detailed Description
Used to hold data on conformers or geometry optimization steps.Supplements the support for multiple coordinate sets in OBMol, e.g., OBMol::GetConformer()
Constructor & Destructor Documentation
| OBConformerData | ( | ) |
| OBConformerData | ( | const OBConformerData & | src | ) |
| ~OBConformerData | ( | ) | [inline] |
Member Function Documentation
| virtual OBGenericData* Clone | ( | OBBase * | ) | const [inline, virtual] |
Reimplemented from OBGenericData.
| OBConformerData & operator= | ( | const OBConformerData & | src | ) |
| void SetDimension | ( | std::vector< unsigned short > | vd | ) | [inline] |
| void SetEnergies | ( | std::vector< double > | ve | ) | [inline] |
Referenced by OBForceField::GetConformers(), OBForceField::GetCoordinates(), and OBMol::SetEnergies().
| void SetForces | ( | std::vector< std::vector< vector3 > > | vf | ) | [inline] |
Referenced by OBForceField::GetCoordinates().
| void SetVelocities | ( | std::vector< std::vector< vector3 > > | vv | ) | [inline] |
| void SetDisplacements | ( | std::vector< std::vector< vector3 > > | vd | ) | [inline] |
| void SetData | ( | std::vector< std::string > | vdat | ) | [inline] |
| std::vector<unsigned short> GetDimension | ( | ) | [inline] |
| std::vector<double> GetEnergies | ( | ) | [inline] |
Referenced by OBMol::GetEnergies(), and OBMol::GetEnergy().
| std::vector< std::vector< vector3 > > GetForces | ( | ) | [inline] |
| std::vector< std::vector< vector3 > > GetVelocities | ( | ) | [inline] |
| std::vector< std::vector< vector3 > > GetDisplacements | ( | ) | [inline] |
| std::vector<std::string> GetData | ( | ) | [inline] |
| void SetAttribute | ( | const std::string & | v | ) | [inline, inherited] |
Set the attribute (key), which can be used to retrieve this data.
Referenced by OBGastChrg::AssignPartialCharges(), OBForceField::GetAtomTypes(), OBMol::GetFormula(), OBForceField::GetPartialCharges(), OBDescriptor::PredictAndSave(), and OBMol::SetFormula().
| void SetOrigin | ( | const DataOrigin | s | ) | [inline, inherited] |
Set the origin of this data, which can be used to filter the data.
Referenced by OBGastChrg::AssignPartialCharges(), OpenBabel::CalcSignedVolume(), OBMol::FindAngles(), OBMol::FindSSSR(), OBMol::FindTorsions(), OBMol::GetFormula(), OBMol::GetSSSR(), OBDescriptor::PredictAndSave(), and OBMol::SetFormula().
| virtual const std::string& GetAttribute | ( | ) | const [inline, virtual, inherited] |
- Returns:
- The attribute (key), which can be used to retrieve this data
Referenced by OBMoleculeFormat::MakeCombinedMolecule().
| unsigned int GetDataType | ( | ) | const [inline, inherited] |
- Returns:
- the data type for this object as defined in OBGenericDataType
| virtual const std::string& GetValue | ( | ) | const [inline, virtual, inherited] |
Base class returns a default value (the attribute type) but should never be called.
Reimplemented in OBCommentData, and OBPairData.
Referenced by OBDescriptor::FilterCompare(), and OBDescriptor::GetValues().
| virtual DataOrigin GetOrigin | ( | ) | const [inline, virtual, inherited] |
Member Data Documentation
std::vector<unsigned short> _vDimension [protected] |
std::vector<double> _vEnergies [protected] |
std::vector< std::vector< vector3 > > _vVelocity [protected] |
Atomic velocities for each conformer (e.g., trajectories).
Referenced by OBConformerData::operator=().
std::vector< std::vector< vector3 > > _vDisplace [protected] |
Atomic displacements for each conformer (e.g., RMS distances).
Referenced by OBConformerData::operator=().
std::vector<std::string> _vData [protected] |
std::string _attr [protected, inherited] |
attribute tag (e.g., "UnitCell", "Comment" or "Author")
Referenced by OBRotamerList::Clone(), and OBNasaThermoData::OBNasaThermoData().
unsigned int _type [protected, inherited] |
attribute type -- declared for each subclass
Referenced by OBRotamerList::Clone(), and OBNasaThermoData::OBNasaThermoData().
DataOrigin _source [protected, inherited] |
source of data for accounting
Referenced by OBChiralData::operator=(), OBTorsionData::operator=(), OBAngleData::operator=(), OBConformerData::operator=(), and OBSymmetryData::operator=().
The documentation for this class was generated from the following files:
